1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate

C10H11BF4N2O2 — CID 11737503

IUPAC1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate
SMILESCn1c2ccccc2c(C(=O)O)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H10N2O2.BF4/c1-11-8-6-4-3-5-7(8)9(10(13)14)12(11)2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1
InChIKeyJNQFCQIZODYKQT-UHFFFAOYSA-O
MW278.01 g/mol
LogP2.00
Rot. Bonds1

About 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate

1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate (PubChem CID 11737503) has the molecular formula C10H11BF4N2O2 and a molecular weight of 278.01 g/mol. Its IUPAC name is 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate.

Molecular Properties

Compound Name1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate
PubChem CID11737503
Molecular FormulaC10H11BF4N2O2
Molecular Weight278.01 g/mol
Exact Mass278.08
IUPAC Name1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate
SMILESCn1c2ccccc2c(C(=O)O)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C10H10N2O2.BF4/c1-11-8-6-4-3-5-7(8)9(10(13)14)12(11)2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1
InChIKeyJNQFCQIZODYKQT-UHFFFAOYSA-O
XLogP2.00
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.01
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
benzoic acid tritetrafluoroborate
CID 173117311
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
CID 159665167
CID 159665167
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
1-chloro-2-phenylindole-3-carboxylic acid
CID 174717674
5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025405
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118
1-(1-methyl-3-phenylindol-2-yl)ethanone
CID 83919736
3-methoxyindazole-1-carboxylic acid
CID 123417005

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate?
The IUPAC name of 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate (CID 11737503) is 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate.
What is the SMILES notation for 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate?
The canonical SMILES for 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate is Cn1c2ccccc2c(C(=O)O)[n+]1C.F[B-](F)(F)F.
What is the InChIKey of 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate?
The InChIKey is JNQFCQIZODYKQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2O2.BF4/c1-11-8-6-4-3-5-7(8)9(10(13)14)12(11)2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1.
What are the key properties of 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate?
1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate has a molecular weight of 278.01 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate is sourced from PubChem (CID 11737503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).